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change_box.h
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Wed, Aug 28, 17:34
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Fri, Aug 30, 17:34 (1 d, 23 h)
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rLAMMPS lammps
change_box.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef COMMAND_CLASS
CommandStyle
(
change_box
,
ChangeBox
)
#else
#ifndef LMP_CHANGE_BOX_H
#define LMP_CHANGE_BOX_H
#include "pointers.h"
namespace
LAMMPS_NS
{
class
ChangeBox
:
protected
Pointers
{
public:
ChangeBox
(
class
LAMMPS
*
);
void
command
(
int
,
char
**
);
private:
int
scaleflag
;
double
scale
[
3
];
struct
Operation
{
int
style
,
flavor
;
int
dim
,
boundindex
;
int
vdim1
,
vdim2
;
double
flo
,
fhi
,
ftilt
;
double
dlo
,
dhi
,
dtilt
;
double
scale
;
};
Operation
*
ops
;
int
nops
;
double
boxlo
[
3
],
h_inv
[
6
];
void
options
(
int
,
char
**
);
void
save_box_state
();
void
volume_preserve
(
int
,
int
,
double
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Change_box command before simulation box is defined
Self-explanatory.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot change_box after reading restart file with per-atom info
This is because the restart file info cannot be migrated with the
atoms. You can get around this by performing a 0-timestep run which
will assign the restart file info to actual atoms.
E: Could not find change_box group ID
Group ID used in the change_box command does not exist.
E: Cannot change_box in z dimension for 2d simulation
Self-explanatory.
E: Change_box volume used incorrectly
The "dim volume" option must be used immediately following one or two
settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
different dimension, i.e. dim != dim1 and dim != dim2.
E: Cannot change_box in xz or yz for 2d simulation
Self-explanatory.
E: Use of change_box with undefined lattice
Must use lattice command with displace_box command if units option is
set to lattice.
E: Cannot change box tilt factors for orthogonal box
Cannot use tilt factors unless the simulation box is non-orthogonal.
E: Cannot change box z boundary to nonperiodic for a 2d simulation
Self-explanatory.
E: Cannot change box to orthogonal when tilt is non-zero
Self-explanatory.
E: Cannot change box ortho/triclinic with dumps defined
This is because some dumps store the shape of the box. You need to
use undump to discard the dump, change the box, then redefine a new
dump.
E: Cannot change box ortho/triclinic with certain fixes defined
This is because those fixes store the shape of the box. You need to
use unfix to discard the fix, change the box, then redefine a new
fix.
W: Lost atoms via change_box: original %ld current %ld
The command options you have used caused atoms to be lost.
*/
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